Results 61 to 70 of about 146,521 (310)

A Greatly Under-Appreciated Fundamental Principle of Physical Organic Chemistry

, 2011
If a species does not have a finite lifetime in the reaction medium, it cannot be a mechanistic intermediate. This principle was first enunciated by Jencks, as the concept of an enforced mechanism. For instance, neither primary nor secondary carbocations
Robin A. Cox
core   +1 more source

Site Selective and Efficient Spin Labeling of Proteins with a Maleimide-Functionalized Trityl Radical for Pulsed Dipolar EPR Spectroscopy

Molecules, 2019
Pulsed dipolar electron paramagnetic resonance spectroscopy (PDS) in combination with site-directed spin labeling (SDSL) of proteins and oligonucleotides is a powerful tool in structural biology.
J. Jacques Jassoy, Caspar A. Heubach, Tobias Hett, Frédéric Bernhard, Florian R. Haege, Gregor Hagelueken, Olav Schiemann   +6 more
doaj   +1 more source

A Simplified Laminar Flow Model for the Pultrusion of Glass Fiber/Polyethylene Terephthalate Commingled Yarns

Advanced Engineering Materials, EarlyView.
A simplified thermoplastic pultrusion model is developed to predict thermal fields in glass fiber/polyethylene terephthalate (GF/PET) composites with reduced computational cost. By combining effective material homogenization, validation against literature data, and Gaussian‐process‐based optimization, the study reveals how heating limits, pulling speed,
Elder Soares, Nadège Bouchonneau, Christian Jochum, Donald Radford   +3 more
wiley   +1 more source

Chemistry with ADF

, 2001
We present the theoretical and technical foundations of the Amsterdam Density Functional (ADF) program with a survey of the characteristics of the code (numerical integration, density fitting for the Coulomb potential, and STO basis functions).
Ziegler, T., Bickelhaupt, F.M., Fonseca Guerra, C., S. J. A. van Gisbergen, T. Ziegler, Dr. van Gisbergen, S., te Velde, G., J. G. Snijders, E. J. Baerends, Baerends, E.J., Velde, G.te, G. te Velde, C. Fonseca Guerra, Snijders, J.G., van Gisbergen, S.J.A., Fonseca Guerra, C.; id_orcid, F. M. Bickelhaupt   +16 more
core   +1 more source

Superluminescence from an optically pumped molecular tunneling junction by injection of plasmon induced hot electrons

Beilstein Journal of Nanotechnology, 2015
Here, we demonstrate a bias-driven superluminescent point light-source based on an optically pumped molecular junction (gold substrate/self-assembled molecular monolayer/gold tip) of a scanning tunneling microscope, operating at ambient conditions and ...
Kai Braun, Xiao Wang, Andreas M. Kern, Hilmar Adler, Heiko Peisert, Thomas Chassé, Dai Zhang, Alfred J. Meixner   +7 more
doaj   +1 more source

Additive Manufacturing of Continuous Fibre Reinforced Composites: Process, Characterisation, Modelling, and Sustainability

Advanced Engineering Materials, EarlyView.
Additive manufacturing provides precise control over the placement of continuous fibres within polymer matrices, enabling customised mechanical performance in composite components. This article explores processing strategies, mechanical testing, and modelling approaches for additive manufactured continuous fibre‐reinforced composites.
Cherian Thomas, Amir Hosein Sakhaei
wiley   +1 more source

Mathematics for Physical Chemistry

, 2005
Mathematics for Physical Chemistry, Third Edition, is the ideal text for students and physical chemists who want to sharpen their mathematics skills. It can help prepare the reader for an undergraduate course, serve as a supplementary text for use during
Mortimer, Robert G.
core  

Predicting Complexation Thermodynamic Parameters of βCyclodextrin with Chiral Guests by Using Swarm Intelligence and Support Vector Machines

, 2009
The Particle Swarm Optimization (PSO) and Support Vector Machines (SVMs) approaches are used for predicting the thermodynamic parameters for the 1:1 inclusion complexation of chiral guests with β-cyclodextrin. A PSO is adopted for descriptor selection in
Prakasvudhisarn, Chakguy (Shinawatra University), Luckhana Lawtrakul, Peter Wolschann, Lawtrakul, Luckhana (Thammasat University), Wolschann, Karl Peter (Department of Theoretical Chemistry, Faculty of Chemistry, University of Vienna), Chakguy Prakasvudhisarn   +5 more
core   +1 more source

Photoluminescence emission and Raman enhancement in TERS: an experimental and analytic revisiting

Nanophotonics
An analytic model is used to calculate the Raman and fluorescence enhancement of a molecule in between two closely spaced gold nanospheres. Instead of using the conventional approach that only the dipolar plasmonic mode is considered, we calculate the ...
Chen Yu-Ting, Liu Quan, Schneider Felix, Brecht Marc, Meixner Alfred J., Zhang Dai   +5 more
doaj   +1 more source

Ultrafast carbon monoxide photolysis and heme spin-crossover in myoglobin via nonadiabatic quantum dynamics

Nature Communications, 2018
Myoglobin bound to carbon monoxide undergoes an ultrafast light-induced reaction, which ends up in a photolyzed carbon monoxide and a spin transition of the iron center.
Konstantin Falahati, Hiroyuki Tamura, Irene Burghardt, Miquel Huix-Rotllant   +3 more
doaj   +1 more source